[
  {
    "molid": "mol8223",
    "smiles": "Cn1c(O)nc2c(c1=O)N=CCN2CCO",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cn1c(O)nc2c(c1=O)N=CCN2CCO",
        "std_free_energy": -6.250360012054443,
        "relative_population": 0.996284443717442
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(O)nc2c(c1=O)[NH+]=CCN2CCO",
        "std_free_energy": 5.388826847076416,
        "relative_population": 0.25253889761327863
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(O)nc2c(c1=O)N=CC[NH+]2CCO",
        "std_free_energy": 6.379201412200928,
        "relative_population": 0.09380242623102007
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1c(O)[nH+]c2c(c1=O)N=CCN2CCO",
        "std_free_energy": 4.438229084014893,
        "relative_population": 0.6533827182553191
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1c(O)nc2c(c1=O)[NH+]=CC[NH+]2CCO",
        "std_free_energy": 16.527666091918945,
        "relative_population": 0.5214165008920052
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cn1c(O)[nH+]c2c(c1=O)N=CC[NH+]2CCO",
        "std_free_energy": 17.01152992248535,
        "relative_population": 0.3213996350213328
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cn1c(O)[nH+]c2c(c1=O)[NH+]=CCN2CCO",
        "std_free_energy": 17.72679901123047,
        "relative_population": 0.157183864086662
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c([O-])nc2c(c1=O)N=CCN2CC[O-]",
        "std_free_energy": 9.021395683288574,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c([O-])nc2c(c1=O)N=CCN2CCO",
        "std_free_energy": -4.521914958953857,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.35,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]